Showing Compound Card for beta-Dihydrolimonene (CDB006081)

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Record Information
Version1.0
Created at2020-04-27 17:27:28 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006081
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namebeta-Dihydrolimonene
DescriptionBeta-dihydrolimonene, also known as cis-p-menth-8-ene, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Cis-p-menth-8-ene is possibly neutral. Cis-p-menth-8-ene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). Beta-dihydrolimonene is a dihydrogenated derivative of limonene. Limonene is a naturally occurring monoterpene and it appears as a clear colourless liquid at room temperature.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H18
Average Molecular Weight138.25
Monoisotopic Molecular Weight138.1409
IUPAC Name1-methyl-4-(prop-1-en-2-yl)cyclohexane
Traditional Name1-methyl-4-(prop-1-en-2-yl)cyclohexane
CAS Registry Number6252-33-1
SMILES
CC1CCC(CC1)C(C)=C
InChI Identifier
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3
InChI KeyWPMKLOWQWIDOJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.72ALOGPS
logP3.63ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.63 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14299
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available